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CIF file

# This CIF file was created by TO_anneal version 1.009

data_62_2_5892_bgbmin.cif
# energy = 0.546276
#FD = 30.82 T-atoms/1000 Angstroms^3

_cell_length_a           5.3127
_cell_length_b           10.0683
_cell_length_c           7.2793
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_Int_Tables_number 62

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00237 0.02731 0.21946
O O_11_1 0.50000 0.00000 0.50000
O O_11_2 0.25245 0.11386 0.24975
O O_12_1 0.00116 0.10288 0.63426
Si Si2 0.11999 0.25000 0.66989
O O_22_1 0.44016 0.25000 0.65119

_iza_sc_Energy_eV_TO2 = 0.546276

_iza_sc_FrameworkDensity = 30.819231

_iza_sc_avgTD10 = 756.333

loop_
_iza_sc_CoordinationSequence
1 4 10 19 33 51 72 96 126 160 196 235 281 331 382 436 
1 4 8 16 30 48 66 92 128 158 182 230 294 330 354 430

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{2}
4.4.4.4.10_{2}.0

#MMJT_TO_anneal_parms 16 5.312677951 10.068317222 7.279290876 0.002365405 0.027305982 0.219464344 0.119992841 0.669889166 0.252446958 0.113862443 0.249749567 0.001159283 0.102880932 0.634264433 0.440160368 0.651189516 0.546276325
# Graph Descriptor
# 62
# 2
# 0 7 
# 4
# 0 9 0
# 0 15 0
# 0 10 1
# 1 6 1

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62_2_5892 Dupes Run TOTOPOL

CIF file